Thank you Paolo, Now i could fix the distance between two atoms.
best wishes, vega On 09/19/10 17:03, Paolo Giannozzi wrote: > On Sep 18, 2010, at 19:30 , vega lew wrote: > >> But I found the Q-E have no direct command to control the >> bond length of the system. > there is an implementation of contrained optimization, > using damped MD (not bfgs). See card CONTRAINTS > and file Doc/constraints_HOWTO.tex > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ================================================ Vega Lew ( weijia liu) Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China *************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100920/7f5a151e/attachment.htm
